Equilin sulfate
Basic information
- CAS
27540-07-4- Standard SMILES
C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)O)ccc43)[C@@H]1CCC2=O- InChIKey
YJBYRYVLFAUXBJ-HFTRVMKXSA-N- Molecular formula
- C18H20O5S
- Average molar mass
- 348.4 g/mol
- Monoisotopic mass
- 348.10314491
Overview
major component of premarin; RN given refers to parent cpd
Names & identifiers
- Preferred name
- Equilin sulfate
- IUPAC
- [(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
- English name
- equilin sulfate
- Molecular formula
- C18H20O5S
- Molecular weight
- 348.41
Names & synonyms
Equilin sulfate27540-07-4D507VOE6VNEstra-1,3,5(10),7-tetraen-17-one, 3-(sulfooxy)-DTXSID30872974RefChem:137439DTXCID50820492UNII-D507VOE6VNEquilin Impurity 4Prempro-equilin sulfateSCHEMBL452061EQUILIN SULFATE [WHO-DD]
Show more names
[(9S,13S,14S)-13-methyl-17-oxo-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfateQ2727610217-Oxoestra-1(10),2,4,7-tetraen-3-yl hydrogen sulfateESTRA-1,3,5(10),7-TETRAEN-17-ONE, 3-HYDROXY-, HYDROGEN SULFATE(9S,13S,14S)-13-methyl-17-oxo-9,11,12,13,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-yl hydrogen sulfate
Database identifiers
- CAS
27540-07-4- PubChem CID
- 168708
- DTXSID
DTXSID30872974- UNII
- D507VOE6VN
- Nikkaji
- J2.201.334C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 89.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 676
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- -3.91 · -3.91±0.18(Predicted)
- FDA UNII
- 507 VOE6VN · D507VOE6VN
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Related reactions
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Compound notes
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